1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrochloride

• ChemBase ID: 144115
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1ccc2c(c1)CCCC2(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C1(N)CCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11;/h1-2,4,6H,3,5,7,12H2,(H,13,14);1H
• InChIKey: RCMFQTWGBQONDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-amino-3,4-dihydro-2H-naphthalene-1-carboxylic acid hydrochloride
• Synonyms: 1-Amino-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18071239
• PubChem SID: 162238332
• PubChem CID: 50944370

CALCULATED PROPERTIES

• Acid pKa: 2.272475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46794048
• LogD (pH = 7.4): -0.47499353
• Log P: -0.46799654
• Molar Refractivity: 52.8376 cm^3
• Polarizability: 20.759642 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14ClNO2

DETAILS

Sigma Aldrich - CBR00943

Other Notes
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Legal Information
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